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AB initio SCF LCAO MO study of the HOH…Cl− hydrogen bond

✍ Scribed by Lucjan Piela

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
312 KB
Volume
19
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and chlorine atoms equals 5.75 au. The'interaction energy of the chlorine anion and the rigid water molecule amounts to -19 kcal/mole.

The optim.&tion of the OH bond length in the complex (linear hydrogen bond) leads to an interaction energy of -19.5 kcal/mole (the experimental value equals -13.1 kcal/mole). As a resuit of the hydrogen bond formation the OH bond length increases by 0.08 au.

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